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36068-77-6 | 3(4H)-Isoquinolinone, 1-(ethylthio)-
CAS No: 36068-77-6 Catalog No: AG007BME MDL No:
Product Description
Catalog Number:
AG007BME
Chemical Name:
3(4H)-Isoquinolinone, 1-(ethylthio)-
CAS Number:
36068-77-6
Molecular Formula:
C11H11NOS
Molecular Weight:
205.2761
IUPAC Name:
1-ethylsulfanyl-4H-isoquinolin-3-one
InChI:
InChI=1S/C11H11NOS/c1-2-14-11-9-6-4-3-5-8(9)7-10(13)12-11/h3-6H,2,7H2,1H3
InChI Key:
KPVNOCNFFZLNCY-UHFFFAOYSA-N
SMILES:
CCSC1=NC(=O)Cc2c1cccc2
Properties
Complexity:
262
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
205.056g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
205.275g/mol
Monoisotopic Mass:
205.056g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
54.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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